2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde

C25H28Cl2N2O3 — CID 144519639

About 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde

2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde (PubChem CID 144519639) has the molecular formula C25H28Cl2N2O3 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde
• PubChem CID: 144519639
• Molecular Formula: C25H28Cl2N2O3
• Molecular Weight: 475.42 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde
• SMILES: O=CC1=C(c2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2O)CCC1
• InChI: InChI=1S/C25H28Cl2N2O3/c26-22-6-2-7-23(25(22)27)29-13-11-28(12-14-29)10-3-15-32-19-8-9-21(24(31)16-19)20-5-1-4-18(20)17-30/h2,6-9,16-17,31H,1,3-5,10-15H2
• InChIKey: NSIACTLAMFLDBA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde?

The IUPAC name of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde (CID 144519639) is 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde.

What is the SMILES notation for 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde?

The canonical SMILES for 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde is O=CC1=C(c2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2O)CCC1.

What is the InChIKey of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde?

The InChIKey is NSIACTLAMFLDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O3/c26-22-6-2-7-23(25(22)27)29-13-11-28(12-14-29)10-3-15-32-19-8-9-21(24(31)16-19)20-5-1-4-18(20)17-30/h2,6-9,16-17,31H,1,3-5,10-15H2.

What are the key properties of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde?

2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde has a molecular weight of 475.42 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-2-hydroxyphenyl]cyclopentene-1-carbaldehyde is sourced from PubChem (CID 144519639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).